methyl 2-[[(3S)-1-[1-(phenylmethyl)piperidin-1-ium-4-yl]piperidin-1-ium-3-yl]carbonylamino]ethanoate

Systemtic Name: methyl 2-[[(3S)-1-[1-(phenylmethyl)piperidin-1-ium-4-yl]piperidin-1-ium-3-yl]carbonylamino]ethanoate Openeye Name: methyl 2-[[(3S)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-3-carbonyl]amino]acetate CAS Name: 2-[[oxo-[(3S)-1-[1-(phenylmethyl)-4-piperidin-1-iumyl]-3-piperidin-1-iumyl]methyl]amino]acetic acid methyl ester IUPAC Name: methyl 2-[[(3S)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-3-carbonyl]amino]acetate Traditional Name: 2-[[(3S)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-3-carbonyl]amino]acetic acid methyl ester Formula: C21H33N3O3+2 MolecularWeight: 375.50502

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CNC(=O)C1CCC[NH+](C1)C2CC[NH+](CC2)CC3=CC=CC=C3

Isomeric SMILES

COC(=O)CNC(=O)[C@H]1CCC[NH+](C1)C2CC[NH+](CC2)CC3=CC=CC=C3

InChI

InChI=1S/C21H31N3O3/c1-27-20(25)14-22-21(26)18-8-5-11-24(16-18)19-9-12-23(13-10-19)15-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3,(H,22,26)/p+2/t18-/m0/s1